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Succinylcyanin

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID e6d9e402-3b3d-4632-99fe-7da0929d6983
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-5-O-glycosides
IUPAC Name 4-[[(3S,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid
SMILES (Canonical) C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)COC(=O)CCC(=O)O)O)O)O)O)O
SMILES (Isomeric) C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O[C@H]5C(C([C@@H](C(O5)COC(=O)CCC(=O)O)O)O)O)O)O
InChI InChI=1S/C31H34O19/c32-9-19-23(39)25(41)27(43)30(49-19)47-17-7-12(33)6-16-13(17)8-18(29(46-16)11-1-2-14(34)15(35)5-11)48-31-28(44)26(42)24(40)20(50-31)10-45-22(38)4-3-21(36)37/h1-2,5-8,19-20,23-28,30-32,39-44H,3-4,9-10H2,(H3-,33,34,35,36,37)/p+1/t19?,20?,23-,24-,25+,26?,27?,28?,30-,31-/m1/s1
InChI Key YSQGNBNHWDRVMN-AQEAGXJDSA-O
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H35O19+
Molecular Weight 711.60 g/mol
Exact Mass 711.17725388 g/mol
Topological Polar Surface Area (TPSA) 304.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -1.73
H-Bond Acceptor 17
H-Bond Donor 11
Rotatable Bonds 11

Synonyms

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LMPK12010155

2D Structure

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2D Structure of Succinylcyanin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8102 81.02%
Caco-2 - 0.9060 90.60%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5513 55.13%
OATP2B1 inhibitior - 0.7098 70.98%
OATP1B1 inhibitior + 0.8863 88.63%
OATP1B3 inhibitior + 0.9392 93.92%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6787 67.87%
BSEP inhibitior + 0.6651 66.51%
P-glycoprotein inhibitior + 0.6251 62.51%
P-glycoprotein substrate - 0.7332 73.32%
CYP3A4 substrate + 0.6379 63.79%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8547 85.47%
CYP3A4 inhibition - 0.9006 90.06%
CYP2C9 inhibition - 0.9001 90.01%
CYP2C19 inhibition - 0.8165 81.65%
CYP2D6 inhibition - 0.9034 90.34%
CYP1A2 inhibition - 0.7464 74.64%
CYP2C8 inhibition + 0.8111 81.11%
CYP inhibitory promiscuity - 0.9608 96.08%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7035 70.35%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9028 90.28%
Skin irritation - 0.8344 83.44%
Skin corrosion - 0.9609 96.09%
Ames mutagenesis - 0.5370 53.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7201 72.01%
Micronuclear - 0.6000 60.00%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.9097 90.97%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8662 86.62%
Acute Oral Toxicity (c) III 0.4971 49.71%
Estrogen receptor binding + 0.7788 77.88%
Androgen receptor binding + 0.5756 57.56%
Thyroid receptor binding - 0.5170 51.70%
Glucocorticoid receptor binding - 0.5497 54.97%
Aromatase binding + 0.5967 59.67%
PPAR gamma + 0.6364 63.64%
Honey bee toxicity - 0.7540 75.40%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6804 68.04%
Fish aquatic toxicity + 0.9051 90.51%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.15% 91.11%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 97.00% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.65% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.60% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.32% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.96% 86.33%
CHEMBL2581 P07339 Cathepsin D 90.52% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 90.44% 91.49%
CHEMBL220 P22303 Acetylcholinesterase 88.76% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.18% 86.92%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.31% 96.00%
CHEMBL3194 P02766 Transthyretin 85.10% 90.71%
CHEMBL213 P08588 Beta-1 adrenergic receptor 84.41% 95.56%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.70% 83.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.32% 94.00%
CHEMBL5255 O00206 Toll-like receptor 4 83.10% 92.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.39% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 82.14% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 82.08% 94.73%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 81.33% 95.78%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.96% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.10% 95.56%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Centaurea cyanus

Cross-Links

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PubChem 44256760
LOTUS LTS0067804
wikiData Q105360553